3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C18H22F3NOS — CID 67601222

IUPAC3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCCN(CC)C(=C(SC)C(=O)c1ccc(C(F)(F)F)cc1)C1CC1
InChIInChI=1S/C18H22F3NOS/c1-4-22(5-2)15(12-6-7-12)17(24-3)16(23)13-8-10-14(11-9-13)18(19,20)21/h8-12H,4-7H2,1-3H3
InChIKeyDHYBIAHUZGYZJZ-UHFFFAOYSA-N
MW357.44 g/mol
LogP5.21
Rot. Bonds7

About 3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 67601222) has the molecular formula C18H22F3NOS and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID67601222
Molecular FormulaC18H22F3NOS
Molecular Weight357.44 g/mol
Exact Mass357.14
IUPAC Name3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCCN(CC)C(=C(SC)C(=O)c1ccc(C(F)(F)F)cc1)C1CC1
InChIInChI=1S/C18H22F3NOS/c1-4-22(5-2)15(12-6-7-12)17(24-3)16(23)13-8-10-14(11-9-13)18(19,20)21/h8-12H,4-7H2,1-3H3
InChIKeyDHYBIAHUZGYZJZ-UHFFFAOYSA-N
XLogP5.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 67601222) is 3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is CCN(CC)C(=C(SC)C(=O)c1ccc(C(F)(F)F)cc1)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is DHYBIAHUZGYZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NOS/c1-4-22(5-2)15(12-6-7-12)17(24-3)16(23)13-8-10-14(11-9-13)18(19,20)21/h8-12H,4-7H2,1-3H3.
What are the key properties of 3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 357.44 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(diethylamino)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 67601222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).